
     Program PHONON v.4.2CVS    starts on 13Nov2009 at 16:35:27 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors

     Ultrasoft (Vanderbilt) Pseudopotentials

     Planes per process (thick) : nr3 = 20 npp =  20 ncplane =  400
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    20    241     2445   20    241     2445     85      459
 
        1 /   8 q-points for this run, from  1 to  1:
       N       xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.250000000   0.250000000  -0.250000000
       3   0.500000000  -0.500000000   0.500000000
       4   0.000000000   0.500000000   0.000000000
       5   0.750000000  -0.250000000   0.750000000
       6   0.500000000   0.000000000   0.500000000
       7   0.000000000  -1.000000000   0.000000000
       8  -0.500000000  -1.000000000   0.000000000
 

     Calculation of q =    0.0000000   0.0000000   0.0000000

     Restart after Electric Field calculation

                                                                                

     bravais-lattice index     =            2
     lattice parameter (a_0)   =      10.5000  a.u.
     unit-cell volume          =     289.4062 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     kinetic-energy cut-off    =      16.0000  Ry
     charge density cut-off    =      64.0000  Ry
     convergence threshold     =      1.0E-12
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)


     celldm(1)=   10.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        Al  26.9800   tau( 1) = (    0.00000    0.00000    0.00000  )
        2        As  74.9200   tau( 2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )
 
     25 Sym.Ops. (with q -> -q+G )


     G cutoff =  178.7306  (   2445 G-vectors)     FFT grid: ( 20, 20, 20)
     number of k points=    2

     PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for As read from file As.pz-bhs.UPF
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1


     Electric field:
     Dielectric constant
     Born effective charges in two ways 


     Atomic displacements:
     There are   2 irreducible representations

     Representation     1      3 modes -T_2  G_15 P_4  Done

     Representation     2      3 modes -T_2  G_15 P_4 To be done

     Compute atoms:     1,


     PHONON       :     0.41s CPU time,        0.42s wall time



     Representation #  2 modes #   4  5  6

     Self-consistent Calculation

      iter #   1 total cpu time :     0.5 secs   av.it.:   5.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.291E-07

      iter #   2 total cpu time :     0.8 secs   av.it.:  10.0
      thresh= 0.171E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.325E-09

      iter #   3 total cpu time :     1.0 secs   av.it.:   9.3
      thresh= 0.180E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.301E-10

      iter #   4 total cpu time :     1.2 secs   av.it.:   9.5
      thresh= 0.549E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.128E-11

      iter #   5 total cpu time :     1.4 secs   av.it.:   9.5
      thresh= 0.113E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.460E-15

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000

          Dielectric constant in cartesian axis 

          (      13.742907370       0.000000000       0.000000000 )
          (       0.000000000      13.742907370       0.000000000 )
          (       0.000000000       0.000000000      13.742907370 )

          Effective charges (d Force / dE) in cartesian axis

           atom      1   Al 
      Ex  (        1.88286        0.00000        0.00000 )
      Ey  (        0.00000        1.88286        0.00000 )
      Ez  (        0.00000        0.00000        1.88286 )
           atom      2   As 
      Ex  (       -3.23368        0.00000        0.00000 )
      Ey  (        0.00000       -3.23368        0.00000 )
      Ez  (        0.00000        0.00000       -3.23368 )

          Effective charges (d P / du) in cartesian axis 

           atom      1   Al 
      Px  (        1.88300        0.00000        0.00000 )
      Py  (        0.00000        1.88300        0.00000 )
      Pz  (        0.00000        0.00000        1.88300 )
           atom      2   As 
      Px  (       -3.23817        0.00000        0.00000 )
      Py  (        0.00000       -3.23817        0.00000 )
      Pz  (        0.00000        0.00000       -3.23817 )
 

     Called by init_run:

     Called by electrons:
     v_of_rho     :     0.00s CPU

     Called by c_bands:
     init_us_2    :     0.00s CPU (      16 calls,   0.000 s avg)

     Called by *egterg:

     Called by h_psi:
     add_vuspsi   :     0.01s CPU (     419 calls,   0.000 s avg)

     General routines
     calbec       :     0.03s CPU (     876 calls,   0.000 s avg)
     cft3s        :     0.93s CPU (    3574 calls,   0.000 s avg)
     davcio       :     0.00s CPU (     154 calls,   0.000 s avg)
 
     Parallel routines
 
     PHONON       :     1.68s CPU time,        1.84s wall time

     INITIALIZATION: 
     phq_setup    :     0.01s CPU
     phq_init     :     0.03s CPU
 
     phq_init     :     0.03s CPU
     init_vloc    :     0.00s CPU
     init_us_1    :     0.03s CPU
 
     DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
 
     DYNAMICAL MATRIX:
     phqscf       :     1.26s CPU
     dynmatrix    :     0.00s CPU
 
     phqscf       :     1.26s CPU
     solve_linter :     0.99s CPU
     drhodv       :     0.00s CPU
     add_zstar_ue :     0.27s CPU
 
 
 
     phqscf       :     1.26s CPU
     solve_linter :     0.99s CPU
 
     solve_linter :     0.99s CPU
     dvqpsi_us    :     0.01s CPU (       6 calls,   0.002 s avg)
     ortho        :     0.00s CPU (      36 calls,   0.000 s avg)
     cgsolve      :     0.92s CPU (      36 calls,   0.026 s avg)
     incdrhoscf   :     0.07s CPU (      30 calls,   0.002 s avg)
     vpsifft      :     0.06s CPU (      24 calls,   0.002 s avg)
     dv_of_drho   :     0.02s CPU (      15 calls,   0.001 s avg)
     mix_pot      :     0.01s CPU (       5 calls,   0.002 s avg)
     psymdvscf    :     0.11s CPU (       5 calls,   0.022 s avg)
 
     dvqpsi_us    :     0.01s CPU (       6 calls,   0.002 s avg)
     dvqpsi_us_on :     0.00s CPU (       6 calls,   0.000 s avg)
 
     cgsolve      :     0.92s CPU (      36 calls,   0.026 s avg)
     ch_psi       :     0.91s CPU (     419 calls,   0.002 s avg)
 
     ch_psi       :     0.91s CPU (     419 calls,   0.002 s avg)
     h_psiq       :     0.88s CPU (     419 calls,   0.002 s avg)
     last         :     0.03s CPU (     419 calls,   0.000 s avg)
 
     h_psiq       :     0.88s CPU (     419 calls,   0.002 s avg)
     firstfft     :     0.44s CPU (    1517 calls,   0.000 s avg)
     secondfft    :     0.38s CPU (    1517 calls,   0.000 s avg)
     add_vuspsi   :     0.01s CPU (     419 calls,   0.000 s avg)
 
     incdrhoscf   :     0.07s CPU (      30 calls,   0.002 s avg)
 
 
      General routines
     calbec       :     0.03s CPU (     876 calls,   0.000 s avg)
     cft3s        :     0.93s CPU (    3574 calls,   0.000 s avg)
     davcio       :     0.00s CPU (     154 calls,   0.000 s avg)
     write_rec    :     0.04s CPU (       6 calls,   0.006 s avg)
 
